REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | -1.635 eV | ||
| LUMO+2 | B1u | 0 | -1.937 eV | ||
| LUMO+1 | Eg | 0 | -3.275 eV | ||
| LUMO ● | Eg | 0 | -3.275 eV | ||
| HOMO ● | Eg | 1 | -5.573 eV | ||
| HOMO-1 | Eg | 1 | -5.573 eV | ||
| HOMO-2 | A1u | 1 | -5.888 eV | ||
| HOMO-3 | B2g | 1 | -6.452 eV | ||
| HOMO-4 | A1g | 1 | -6.996 eV | ||
| HOMO-5 | B1u | 1 | -7.390 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -122950.86
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:10:23
Added 2026-07-23 15:45:06
Legacy ID 211
System
Full Name Hexadecafluoro-Fe-phthalocyanine
Short Name F16FePc
Formula C32F16FeN8
Mass 856.2 u
Point Group D4h
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 211 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 211 | |
| 852 | cc-pVTZ | NWChem | 0.0 | 1.0 | |||
| 970 | cc-pVTZ | Orca | 0.0 | 1.0 |
Input File
Output File
Coefficients
Serving Binaries